Information card for entry 1557711

Structure parameters

• Common name: MPTA
• Chemical name: 5-(2-methoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
• Formula: C15 H13 N3 O S
• Calculated formula: C15 H13 N3 O S
• SMILES: s1c(nnc1Nc1ccccc1)c1c(OC)cccc1
• Title of publication: The origin of the longer wavelength emission in 2-(4-fluorophenylamino)-5-(2,4-dihydroxybenzeno)-1,3,4-thiadiazole and its analogue 2-phenylamino-5-(2-hydroxybenzono)-1,3,4-thiadiazole.
• Authors of publication: Ila, ?; Dani, Reshmi; Verma, Surya Pratap; Krishnamoorthy, G.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2020
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 844 - 853
• a: 19.0137 ± 0.0009 Å
• b: 7.3113 ± 0.0004 Å
• c: 20.1679 ± 0.0009 Å
• α: 90°
• β: 95.594 ± 0.004°
• γ: 90°
• Cell volume: 2790.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No